pub struct UhfResult {Show 24 fields
pub alpha_orbital_energies: Vec<f64>,
pub beta_orbital_energies: Vec<f64>,
pub alpha_coefficients: DMatrix<f64>,
pub beta_coefficients: DMatrix<f64>,
pub alpha_density: DMatrix<f64>,
pub beta_density: DMatrix<f64>,
pub total_density: DMatrix<f64>,
pub electronic_energy: f64,
pub nuclear_repulsion: f64,
pub total_energy: f64,
pub homo_energy: f64,
pub lumo_energy: Option<f64>,
pub gap_ev: f64,
pub mulliken_charges: Vec<f64>,
pub scf_iterations: usize,
pub converged: bool,
pub n_basis: usize,
pub n_alpha: usize,
pub n_beta: usize,
pub s2_expectation: f64,
pub spin_contamination: f64,
pub overlap_matrix: DMatrix<f64>,
pub alpha_fock: DMatrix<f64>,
pub beta_fock: DMatrix<f64>,
}Expand description
Result of an Unrestricted Hartree-Fock (UHF) calculation.
Fields§
§alpha_orbital_energies: Vec<f64>Alpha orbital energies (Hartree, ascending).
beta_orbital_energies: Vec<f64>Beta orbital energies (Hartree, ascending).
alpha_coefficients: DMatrix<f64>Alpha MO coefficients (n_basis × n_basis).
beta_coefficients: DMatrix<f64>Beta MO coefficients (n_basis × n_basis).
alpha_density: DMatrix<f64>Alpha density matrix.
beta_density: DMatrix<f64>Beta density matrix.
total_density: DMatrix<f64>Total density matrix (P^α + P^β).
electronic_energy: f64Electronic energy (Hartree).
nuclear_repulsion: f64Nuclear repulsion energy (Hartree).
total_energy: f64Total energy (Hartree).
homo_energy: f64HOMO energy (Hartree) — highest among alpha/beta.
lumo_energy: Option<f64>LUMO energy (Hartree) — lowest among alpha/beta.
gap_ev: f64HOMO-LUMO gap (eV).
mulliken_charges: Vec<f64>Mulliken charges per atom.
scf_iterations: usizeNumber of SCF iterations.
converged: boolWhether SCF converged.
n_basis: usizeNumber of basis functions.
n_alpha: usizeNumber of alpha electrons.
n_beta: usizeNumber of beta electrons.
s2_expectation: f64Expectation value <S²> (ideally S(S+1) for clean spin state).
spin_contamination: f64Spin contamination: <S²> - S(S+1).
overlap_matrix: DMatrix<f64>Overlap matrix.
alpha_fock: DMatrix<f64>Alpha Fock matrix at convergence.
beta_fock: DMatrix<f64>Beta Fock matrix at convergence.
Trait Implementations§
Auto Trait Implementations§
impl Freeze for UhfResult
impl RefUnwindSafe for UhfResult
impl Send for UhfResult
impl Sync for UhfResult
impl Unpin for UhfResult
impl UnsafeUnpin for UhfResult
impl UnwindSafe for UhfResult
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Source§impl<T> CloneToUninit for Twhere
T: Clone,
impl<T> CloneToUninit for Twhere
T: Clone,
Source§impl<T> IntoEither for T
impl<T> IntoEither for T
Source§fn into_either(self, into_left: bool) -> Either<Self, Self>
fn into_either(self, into_left: bool) -> Either<Self, Self>
self into a Left variant of Either<Self, Self>
if into_left is true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
self into a Left variant of Either<Self, Self>
if into_left(&self) returns true.
Converts self into a Right variant of Either<Self, Self>
otherwise. Read moreSource§impl<T> Pointable for T
impl<T> Pointable for T
Source§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
Source§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
self from the equivalent element of its
superset. Read moreSource§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
self is actually part of its subset T (and can be converted to it).Source§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
self.to_subset but without any property checks. Always succeeds.Source§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
self to the equivalent element of its superset.